Vibrational Frequencies calculated at wB97X-D/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3469 |
3469 |
0.00 |
427.57 |
0.32 |
0.48 |
2 |
Ag |
2199 |
2199 |
0.00 |
26.27 |
0.34 |
0.50 |
3 |
Ag |
1269 |
1269 |
0.00 |
37.57 |
0.74 |
0.85 |
4 |
Ag |
963 |
963 |
0.00 |
27.08 |
0.25 |
0.39 |
5 |
Ag |
312 |
312 |
0.00 |
1.19 |
0.24 |
0.38 |
6 |
Au |
965 |
965 |
88.10 |
0.00 |
0.00 |
0.00 |
7 |
Au |
236 |
236 |
0.19 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
697 |
697 |
0.00 |
17.86 |
0.75 |
0.86 |
9 |
Bu |
3468 |
3468 |
12.17 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1783 |
1783 |
21.10 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1235 |
1235 |
297.95 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
292 |
292 |
4.15 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8443.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8443.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.057 |
|
|
|
2 |
C |
0.057 |
|
|
|
3 |
N |
-0.249 |
|
|
|
4 |
N |
-0.249 |
|
|
|
5 |
H |
0.191 |
|
|
|
6 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.659 |
-6.363 |
0.000 |
y |
-6.363 |
-22.986 |
0.000 |
z |
0.000 |
0.000 |
-20.604 |
|
Traceless |
| x | y | z |
x |
4.136 |
-6.363 |
0.000 |
y |
-6.363 |
-3.855 |
0.000 |
z |
0.000 |
0.000 |
-0.281 |
|
Polar |
3z2-r2 | -0.562 |
x2-y2 | 5.327 |
xy | -6.363 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.358 |
-2.503 |
0.000 |
y |
-2.503 |
7.325 |
0.000 |
z |
0.000 |
0.000 |
0.780 |
<r2> (average value of r
2) Å
2
<r2> |
81.478 |
(<r2>)1/2 |
9.027 |